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  1. 050 理学部
  2. 10 学術雑誌論文
  3. 10 査読済論文
  1. 0 資料タイプ別
  2. 01 学術雑誌論文

Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation

http://hdl.handle.net/10191/6276
http://hdl.handle.net/10191/6276
f7926d29-69de-4aae-b058-cc12f1e02a9e
名前 / ファイル ライセンス アクション
13_0005.pdf 13_0005.pdf (1.2 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2008-04-23
タイトル
タイトル Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
タイトル
言語 en
タイトル Isotope effects in the dissociation of the B 1A1 state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
著者 Tokue, Ikuo

× Tokue, Ikuo

WEKO 6637

Tokue, Ikuo

Search repository
Yamasaki, Katsuyoshi

× Yamasaki, Katsuyoshi

WEKO 6638

Yamasaki, Katsuyoshi

Search repository
Nanbu, Shinkoh

× Nanbu, Shinkoh

WEKO 6639

Nanbu, Shinkoh

Search repository
著者別名
識別子 6640
識別子Scheme WEKO
姓名 徳江, 郁雄
抄録
内容記述タイプ Abstract
内容記述 Dissociations after the à 1B1→B 1A1 photoexcitation of SiH2, SiHD, and SiD2 were studied to investigate excited-state dynamics and effects of the initial vibrational state. The cross section (σ) for the photodissociation relative to SiH2(B)→Si(1D)+H2 and the rovibrational population of the H2 fragment were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces (PESs) of the à and B electronic states and the transition dipole surfaces, which were reported in our previous paper [J. Chem. Phys. 122, 144307 (2005)]. The photodissociation spectrum consists of a broadband and a number of sharp peaks. For SiH2 and SiD2, the sharp peaks correspond to the resonance structure of the vibrational levels of the B state and the broadbands are nearly independent of the photon energy. The broadband for SiHD increases steeply with the photon energy above 30 000 cm–1. The flux leaving the computational grid for SiH2 and SiD2 consists of at least two components, whereas that for SiHD consists of only a faster component. These large isotope effects were discussed based on the valley to the dissociation channel on PES and the difference in the position of the initial wave packet for three isotopomers.
書誌情報 Journal of Chemical Physics
en : Journal of Chemical Physics

巻 124, 号 114308, p. 114308-1-114308-10, 発行日 2006
出版者
出版者 American Institute of Physics
ISSN
収録物識別子タイプ ISSN
収録物識別子 00219606
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA00694991
DOI
識別子タイプ DOI
関連識別子 info:doi/10.1063/1.2183301
権利
権利情報 ©2006 American Institute of Physics
著者版フラグ
値 publisher
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